1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea

C27H27Cl2N3O2 — CID 10141528

IUPAC1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
SMILESCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C=O)c3)cc2)CC1
InChIInChI=1S/C27H27Cl2N3O2/c1-32-11-9-27(10-12-32,18-30-26(34)31-25-15-23(28)14-24(29)16-25)22-7-5-20(6-8-22)21-4-2-3-19(13-21)17-33/h2-8,13-17H,9-12,18H2,1H3,(H2,30,31,34)
InChIKeyVLFGKNPSRVKEEZ-UHFFFAOYSA-N
MW496.44 g/mol
LogP6.26
Rot. Bonds6

About 1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea

1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea (PubChem CID 10141528) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
PubChem CID10141528
Molecular FormulaC27H27Cl2N3O2
Molecular Weight496.44 g/mol
Exact Mass495.15
IUPAC Name1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
SMILESCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C=O)c3)cc2)CC1
InChIInChI=1S/C27H27Cl2N3O2/c1-32-11-9-27(10-12-32,18-30-26(34)31-25-15-23(28)14-24(29)16-25)22-7-5-20(6-8-22)21-4-2-3-19(13-21)17-33/h2-8,13-17H,9-12,18H2,1H3,(H2,30,31,34)
InChIKeyVLFGKNPSRVKEEZ-UHFFFAOYSA-N
XLogP6.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea (CID 10141528) is 1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea is CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C=O)c3)cc2)CC1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea?
The InChIKey is VLFGKNPSRVKEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c1-32-11-9-27(10-12-32,18-30-26(34)31-25-15-23(28)14-24(29)16-25)22-7-5-20(6-8-22)21-4-2-3-19(13-21)17-33/h2-8,13-17H,9-12,18H2,1H3,(H2,30,31,34).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea?
1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea has a molecular weight of 496.44 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea is sourced from PubChem (CID 10141528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).